2-(1,4-thiazepan-4-ylmethyl)prop-2-ene-1-thiol

C9H17NS2 — CID 103073459

IUPAC2-(1,4-thiazepan-4-ylmethyl)prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCCSCC1
InChIInChI=1S/C9H17NS2/c1-9(8-11)7-10-3-2-5-12-6-4-10/h11H,1-8H2
InChIKeyODZRDWRRCVQGTJ-UHFFFAOYSA-N
MW203.38 g/mol
LogP1.91
Rot. Bonds3

About 2-(1,4-thiazepan-4-ylmethyl)prop-2-ene-1-thiol

2-(1,4-thiazepan-4-ylmethyl)prop-2-ene-1-thiol (PubChem CID 103073459) has the molecular formula C9H17NS2 and a molecular weight of 203.38 g/mol. Its IUPAC name is 2-(1,4-thiazepan-4-ylmethyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-(1,4-thiazepan-4-ylmethyl)prop-2-ene-1-thiol
PubChem CID103073459
Molecular FormulaC9H17NS2
Molecular Weight203.38 g/mol
Exact Mass203.08
IUPAC Name2-(1,4-thiazepan-4-ylmethyl)prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCCSCC1
InChIInChI=1S/C9H17NS2/c1-9(8-11)7-10-3-2-5-12-6-4-10/h11H,1-8H2
InChIKeyODZRDWRRCVQGTJ-UHFFFAOYSA-N
XLogP1.91
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(1,4-Thiazepan-4-yl)but-2-ene-1-thiol
CID 80016754
2-[[Methyl(2-methylsulfanylethyl)amino]methyl]prop-2-ene-1-thiol
CID 103073535
2-[2-(Diethylamino)ethylsulfanylmethyl]prop-2-ene-1-thiol
CID 103074213
2-[(1,1-Dioxo-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol
CID 105565015
2-[(7,7-Dimethyl-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol
CID 107460098
(E)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)but-2-ene-1-thiol
CID 107460113
4-(3-Methylbut-2-enyl)-1,4-thiazepane
CID 127681803
6-Methyl-4-(3-methylbut-2-enyl)-1,4-thiazepane
CID 130676381
2-[(1-Oxo-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol
CID 130679161
4-(2-Methylidenebutyl)-1,4-thiazepane
CID 130702968
7-Methyl-4-(3-methylbut-2-enyl)-1,4-thiazepane
CID 130778475

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-thiazepan-4-ylmethyl)prop-2-ene-1-thiol?
The IUPAC name of 2-(1,4-thiazepan-4-ylmethyl)prop-2-ene-1-thiol (CID 103073459) is 2-(1,4-thiazepan-4-ylmethyl)prop-2-ene-1-thiol.
What is the SMILES notation for 2-(1,4-thiazepan-4-ylmethyl)prop-2-ene-1-thiol?
The canonical SMILES for 2-(1,4-thiazepan-4-ylmethyl)prop-2-ene-1-thiol is C=C(CS)CN1CCCSCC1.
What is the InChIKey of 2-(1,4-thiazepan-4-ylmethyl)prop-2-ene-1-thiol?
The InChIKey is ODZRDWRRCVQGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS2/c1-9(8-11)7-10-3-2-5-12-6-4-10/h11H,1-8H2.
What are the key properties of 2-(1,4-thiazepan-4-ylmethyl)prop-2-ene-1-thiol?
2-(1,4-thiazepan-4-ylmethyl)prop-2-ene-1-thiol has a molecular weight of 203.38 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-thiazepan-4-ylmethyl)prop-2-ene-1-thiol is sourced from PubChem (CID 103073459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).